GENERAL INFO

Title: 000066756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.480849301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2892 1.2000 -0.1486 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3006 -65.9476 -82.6277 -2.9811 -0.7181 -1.0452

JOB |

Energies

Energy Value Units
SCF Done: -594.480849679 Eh
Zero-point correction 0.233789 Eh
Thermal correction to Energy 0.247946 Eh
Thermal correction to Enthalpy 0.248890 Eh
Thermal correction to Gibbs Free Energy 0.192998 Eh
Sum of electronic and zero-point Energies -594.247061 Eh
Sum of electronic and thermal Energies -594.232904 Eh
Sum of electronic and thermal Enthalpies -594.231960 Eh
Sum of electronic and thermal Free Energies -594.287851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2956 -1.2022 0.0011 1.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3186 -65.7042 -82.7383 2.8681 -0.0200 -0.0139

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